ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate

C34H26ClF13N10O5 — CID 145221145

About ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate

ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate (PubChem CID 145221145) has the molecular formula C34H26ClF13N10O5 and a molecular weight of 937.07 g/mol. Its IUPAC name is ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate.

Molecular Properties

• Compound Name: ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate
• PubChem CID: 145221145
• Molecular Formula: C34H26ClF13N10O5
• Molecular Weight: 937.07 g/mol
• Exact Mass: 936.16
• IUPAC Name: ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate
• SMILES: CC.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(C(F)(F)F)cc1Cl.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(OC(F)(F)F)cc1F
• InChI: InChI=1S/C16H10ClF6N5O2.C16H10F7N5O3.C2H6/c1-30-13(29)12(8-3-2-7(4-9(8)17)15(18,19)20)27-11-5-10(16(21,22)23)26-14-24-6-25-28(11)14;1-30-13(29)12(8-3-2-7(4-9(8)17)31-16(21,22)23)27-11-5-10(15(18,19)20)26-14-24-6-25-28(11)14;1-2/h2-6,12,27H,1H3;2-6,12,27H,1H3;1-2H3
• InChIKey: VQHGXPJOOAUWMJ-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 172.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.07
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

The IUPAC name of ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate (CID 145221145) is ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate.

What is the SMILES notation for ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

The canonical SMILES for ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate is CC.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(C(F)(F)F)cc1Cl.COC(=O)C(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(OC(F)(F)F)cc1F.

What is the InChIKey of ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

The InChIKey is VQHGXPJOOAUWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6N5O2.C16H10F7N5O3.C2H6/c1-30-13(29)12(8-3-2-7(4-9(8)17)15(18,19)20)27-11-5-10(16(21,22)23)26-14-24-6-25-28(11)14;1-30-13(29)12(8-3-2-7(4-9(8)17)31-16(21,22)23)27-11-5-10(15(18,19)20)26-14-24-6-25-28(11)14;1-2/h2-6,12,27H,1H3;2-6,12,27H,1H3;1-2H3.

What are the key properties of ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate?

ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate has a molecular weight of 937.07 g/mol, XLogP of 8.67, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate is sourced from PubChem (CID 145221145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).